1549120
  -OEChem-10101305022D

 34 35  0     0  0  0  0  0  0999 V2000
    5.5116    0.4938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.1324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    4.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    3.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQACAAADADB2AQyCIMAAgiMAiHSGACCAABgABgIiACIAMgKICKAETCAIAAghgCYiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5Z)-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5Z)-4-keto-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-2-thioxo-thiazolidin-3-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-

> <PUBCHEM_IUPAC_INCHIKEY>
CHNUOJQWGUIOLD-NFZZJPOKSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
319.033685

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.39862

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.033685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$